(Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid

C11H10ClNO3 — CID 5372474

IUPAC(Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid
SMILESC/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-2-9(11(15)16)13-10(14)7-3-5-8(12)6-4-7/h2-6H,1H3,(H,13,14)(H,15,16)/b9-2-
InChIKeyVSNKCCQVUVXCFG-MBXJOHMKSA-N
MW239.66 g/mol
LogP2.06
Rot. Bonds3

About (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid

(Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid (PubChem CID 5372474) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid
PubChem CID5372474
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name(Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid
SMILESC/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-2-9(11(15)16)13-10(14)7-3-5-8(12)6-4-7/h2-6H,1H3,(H,13,14)(H,15,16)/b9-2-
InChIKeyVSNKCCQVUVXCFG-MBXJOHMKSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid (CID 5372474) is (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid is C/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid?
The InChIKey is VSNKCCQVUVXCFG-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-9(11(15)16)13-10(14)7-3-5-8(12)6-4-7/h2-6H,1H3,(H,13,14)(H,15,16)/b9-2-.
What are the key properties of (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid?
(Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorobenzoyl)amino]but-2-enoic acid is sourced from PubChem (CID 5372474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).